4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile

C15H16N6 — CID 11437448

IUPAC4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile
SMILESCNC1CN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)C1
InChIInChI=1S/C15H16N6/c1-18-12-8-21(9-12)14-6-13(19-15(17)20-14)11-4-2-10(7-16)3-5-11/h2-6,12,18H,8-9H2,1H3,(H2,17,19,20)
InChIKeyAYRFTDVAMTXBTB-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.01
Rot. Bonds3

About 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile

4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 11437448) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile
PubChem CID11437448
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC Name4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile
SMILESCNC1CN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)C1
InChIInChI=1S/C15H16N6/c1-18-12-8-21(9-12)14-6-13(19-15(17)20-14)11-4-2-10(7-16)3-5-11/h2-6,12,18H,8-9H2,1H3,(H2,17,19,20)
InChIKeyAYRFTDVAMTXBTB-UHFFFAOYSA-N
XLogP1.01
TPSA90.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile (CID 11437448) is 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile is CNC1CN(c2cc(-c3ccc(C#N)cc3)nc(N)n2)C1.
What is the InChIKey of 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is AYRFTDVAMTXBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-18-12-8-21(9-12)14-6-13(19-15(17)20-14)11-4-2-10(7-16)3-5-11/h2-6,12,18H,8-9H2,1H3,(H2,17,19,20).
What are the key properties of 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile?
4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 280.34 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-[3-(methylamino)azetidin-1-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 11437448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).